- InChI
- InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h1-3H2
- InChI Key
- CIISBNCSMVCNIP-UHFFFAOYSA-N
- Formula
- C5H6O2
- SMILES
- O=C1CCCC1=O
- Molecular Weight1
- 98.10
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4194 | Relay (1.0) Calculated Property | |
| ΔfG° | -209.70 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -261.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 0.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.308 | Crippen Calculated Property | |
| McVol | 73.590 | ml/mol | McGowan Calculated Property |
| Pc | 4994.44 | kPa | Joback Calculated Property |
| Tboil | 452.26 | K | Relay (1.0) Calculated Property |
| Tc | 708.99 | K | Relay (1.0) Calculated Property |
| Tfus | 360.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.264 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [88.80; 252.18] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 4.78000e+00 | |||
| Coefficient B | 3.00400e-01 | |||
| Coefficient C | 5.70000e-05 | |||
| Coefficient D | -1.10000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 88.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 113.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 137.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 159.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 180.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 200.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 217.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 231.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 243.64 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 252.18 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-CYCLOPENTANEDIONE.
Sources
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